1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C24H22N4O3S — CID 78875128

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(CNC(=O)Nc2nc(-c3cccnc3)cs2)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-30-22-12-18(9-10-21(22)31-15-17-6-3-2-4-7-17)13-26-23(29)28-24-27-20(16-32-24)19-8-5-11-25-14-19/h2-12,14,16H,13,15H2,1H3,(H2,26,27,28,29)
InChIKeyXQQXACHXHRPGEL-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.11
Rot. Bonds8

About 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 78875128) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID78875128
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(CNC(=O)Nc2nc(-c3cccnc3)cs2)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-30-22-12-18(9-10-21(22)31-15-17-6-3-2-4-7-17)13-26-23(29)28-24-27-20(16-32-24)19-8-5-11-25-14-19/h2-12,14,16H,13,15H2,1H3,(H2,26,27,28,29)
InChIKeyXQQXACHXHRPGEL-UHFFFAOYSA-N
XLogP5.11
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 4800365
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;hydrochloride
CID 87406316
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 38934198
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]pyridine-2-carboxamide
CID 38934279
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carboxamide
CID 53167469
3-(3,4-dimethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19220711
3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxybenzamide
CID 2463682
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
3-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 4801066
1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylmethyl)urea
CID 121081387
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2342605
1-[(3,4-dimethoxyphenyl)methyl]-3-pyrazin-2-ylurea
CID 110492414

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 78875128) is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is COc1cc(CNC(=O)Nc2nc(-c3cccnc3)cs2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is XQQXACHXHRPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-30-22-12-18(9-10-21(22)31-15-17-6-3-2-4-7-17)13-26-23(29)28-24-27-20(16-32-24)19-8-5-11-25-14-19/h2-12,14,16H,13,15H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 446.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 78875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).